Compound Detail
CHEMBL494494
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Cl.O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c2O
Basic Information
| ChEMBL ID | CHEMBL494494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWINXQOIPPMCNN-NSKSLCFTSA-N |
| Parent Compound | CHEMBL449188 |
| Active Moiety | CHEMBL449188 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
686.6
MW (Da)
-0.01
ALogP
14
HBA
10
HBD
262.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Aldehyde dehydrogenase, cytosolic 1 CHEMBL5354 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Aldehyde dehydrogenase, mitochondrial CHEMBL2812 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Sprague-Dawley rat cytosolic alcohol dehydrogenase | - |
| Aldehyde dehydrogenase, cytosolic 1 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase | - |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 720.0 | nM | 6.14 | Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1021/np9703104 | Unchecked | 1 |
| - | 10.1021/np9703104 | Aldehyde dehydrogenase, cytosolic 1 | 1 |
| - | 10.1021/np9703104 | Aldehyde dehydrogenase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine